def _read_lattice(self,line):
line = self.fd.readline()
line = self.fd.readline()
ax = float(line.split()[0])
ay = float(line.split()[1])
az = float(line.split()[2])
line = self.fd.readline()
bx = float(line.split()[0])
by = float(line.split()[1])
bz = float(line.split()[2])
line = self.fd.readline()
cx = float(line.split()[0])
cy = float(line.split()[1])
cz = float(line.split()[2])
aVector = [ ax, ay, az ]
bVector = [ bx, by, bz ]
cVector = [ cx, cy, cz ]
cell = UnitCell(aVector, bVector, cVector)
self.unitCells.append(cell)
self.volume = cell.volume
self.ncells = len(self.unitCells)
# Convert fractional coordinates to cartesians
if len(self.cartesian_coordinates) == 0:
if len(self.fractional_coordinates) == 0:
print("Error no coordinates fraction or cartesian found")
exit()
for atom_frac in self.fractional_coordinates:
atom_cart = cell.convertAbc2Xyz(atom_frac)
self.cartesian_coordinates.append(atom_cart)
# end for
# end if
self.unitCells[-1].fractionalCoordinates(self.fractional_coordinates)
def _read_lattice_vectors(self,line):
self.volume = float(line.split()[4])
line = self.fd.readline()
line = self.fd.readline()
aVector = [ float(line.split()[0]), float(line.split()[1]), float(line.split()[2]) ]
line = self.fd.readline()
bVector = [ float(line.split()[0]), float(line.split()[1]), float(line.split()[2]) ]
line = self.fd.readline()
cVector = [ float(line.split()[0]), float(line.split()[1]), float(line.split()[2]) ]
cell = UnitCell(aVector, bVector, cVector)
if self.ncells > 0:
cell.fractionalCoordinates(self.unitCells[-1].fractional_coordinates)
self.unitCells.append(cell)
self.ncells = len(self.unitCells)
return
